71464725 -OEChem-05122423413D 69 72 0 0 0 0 0 0 0999 V2000 3.2758 -0.3501 -0.0064 P 0 3 0 0 0 0 0 0 0 0 0 0 -2.7908 3.9680 -0.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 2.9011 0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 0.0732 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 0.8118 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 0.2429 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 -1.9733 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 -0.5332 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 1.9531 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 0.5908 -2.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -2.5693 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 0.5898 2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 0.3643 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 -2.6621 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 0.5833 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -1.6963 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 2.8726 2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 1.0601 -3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 -3.8541 2.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 1.5094 3.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3764 0.8336 -2.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 -3.9470 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7751 2.6508 3.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 1.1816 -3.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -4.5430 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 0.4930 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 1.6530 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 1.6608 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 0.3343 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 2.8924 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.2908 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4314 -1.5754 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4611 -1.3282 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7242 -2.0869 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7836 -1.5926 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0466 -2.3514 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0763 -2.1042 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 5.2379 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 2.1571 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 0.5230 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -2.0904 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -0.2526 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 0.1041 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 -2.2452 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 1.5624 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 -2.5370 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 -1.8440 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 3.7626 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 1.3322 -4.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -4.3222 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 1.3439 4.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4537 0.9300 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 -4.4864 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 3.3686 4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 1.5477 -4.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -5.5447 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -0.4933 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 2.5913 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 -0.4319 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8873 -1.4602 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 -2.0169 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2460 -0.9278 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 -2.2818 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5854 -1.3997 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2747 -2.7492 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1060 -2.3099 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 6.0113 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 5.4218 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 5.2780 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 30 1 0 0 0 0 2 38 1 0 0 0 0 3 30 2 0 0 0 0 4 29 2 0 0 0 0 4 31 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 9 39 1 0 0 0 0 10 18 1 0 0 0 0 10 40 1 0 0 0 0 11 19 1 0 0 0 0 11 41 1 0 0 0 0 12 20 2 0 0 0 0 12 42 1 0 0 0 0 13 21 2 0 0 0 0 13 43 1 0 0 0 0 14 22 2 0 0 0 0 14 44 1 0 0 0 0 15 26 2 3 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 23 2 0 0 0 0 17 48 1 0 0 0 0 18 24 2 0 0 0 0 18 49 1 0 0 0 0 19 25 2 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 36 2 0 0 0 0 34 63 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M CHG 1 1 1 M END > 71464725 > 1.2 > 1 5 24 13 12 2 25 22 23 14 26 4 17 21 15 9 16 18 20 11 3 7 19 8 10 6 > 64 1 0.56 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.03 29 0.38 3 -0.57 30 0.71 31 0.39 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 0.15 4 -0.7 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.06 6 -0.14 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.14 8 -0.15 9 -0.15 > 11 > 6 1 3 acceptor 1 4 acceptor 6 32 33 34 35 36 37 rings 6 5 9 12 17 20 23 rings 6 6 10 13 18 21 24 rings 6 7 11 14 19 22 25 rings > 38 > 0 > 0 > 1 > 1 > 0 > 1 > 1 > 0442771500000001 > 112.8766 > 30.451 > 10169797 241 17917985092332746860 10462674 369 18272374161354988424 10622 236 18261388898037874567 11443803 9 17387137671136204644 12633046 712 18195514909738721884 13617811 41 18188208805401286405 13636023 20 18337406937422746444 13673619 4 17774736328400273541 13782708 43 18060132129531916195 14118638 360 18261117361135315879 15082195 135 18041001773179022076 15183329 4 15936396841976036511 15336146 87 18409164428815473405 15684393 108 18113339730762761759 19315092 285 18201148880491925587 20578428 11 18129941320753621488 23522609 53 18122375452378642505 4093350 32 13840530909233816025 6058803 2 18044382612605272805 9555976 147 18054230933976080665 > 769.15 22.17 5.43 3.16 57.28 0.53 0.35 -15.77 8.62 -0.33 -2.54 -7.46 1.73 -2.5 > 1632.798 > 424.4 > 2 5 10 $$$$